3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one

C16H25N3O2 — CID 63604670

IUPAC3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCOc2ccc(N)cc2)CC1(C)C
InChIInChI=1S/C16H25N3O2/c1-16(2)12-19(10-9-18(16)3)15(20)8-11-21-14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3
InChIKeyDIJFVULHUPODAP-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.59
Rot. Bonds4

About 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one

3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one (PubChem CID 63604670) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
PubChem CID63604670
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCOc2ccc(N)cc2)CC1(C)C
InChIInChI=1S/C16H25N3O2/c1-16(2)12-19(10-9-18(16)3)15(20)8-11-21-14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3
InChIKeyDIJFVULHUPODAP-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)phenoxy]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63603463
4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
CID 63602967
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106666931
4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
CID 66084254
3-(4-aminophenoxy)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103504960
3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 107209792
3-(4-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 61093576
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
3-(4-aminophenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 106835109
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one (CID 63604670) is 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCOc2ccc(N)cc2)CC1(C)C.
What is the InChIKey of 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one?
The InChIKey is DIJFVULHUPODAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2)12-19(10-9-18(16)3)15(20)8-11-21-14-6-4-13(17)5-7-14/h4-7H,8-12,17H2,1-3H3.
What are the key properties of 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one?
3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 63604670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).